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PUBCHEM-ZINC06869332

 MMsINC code: MMs03883457
Type: Neutral
Formula: C21H19N5O2S
SMILES:   s1c(ccc1C(=O)NNC(=O)c1ncccc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H19N5O2S/c1-2-13-26-16-9-4-3-7-14(16)23-19(26)17-10-11-18(29-17)21(28)25-24-20(27)15-8-5-6-12-22-15/h3-12H,2,13H2,1H3,(H,24,27)(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -5.782  SlogP: 3.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201882  Sterimol/B1: 2.27902  Sterimol/B2: 2.5118  Sterimol/B3: 4.09957
  Sterimol/B4: 8.56881  Sterimol/L: 21.7737 
 
 Surface and Volume Properties
  Accessible surface: 678.798  Positive charged surface: 389.743  Negative charged surface: 289.055  Volume: 373.875
  Hydrophobic surface: 515.452  Hydrophilic surface: 163.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.